Chemical Properties of Norbourbonone (CAS 13844-03-6)

InChI

InChI=1S/C14H22O/c1-8(2)9-6-7-14(3)10-4-5-11(15)12(10)13(9)14/h8-10,12-13H,4-7H2,1-3H3

InChI Key

PYUWACLOPFTHBV-UHFFFAOYSA-N

Formula

C14H22O

SMILES

CC(C)C1CCC2(C)C3CCC(=O)C3C12

Molecular Weight¹

206.32

CAS

13844-03-6

Other Names

• 1-nor-Bourbonanone
• Bourbonanone <1-nor

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	16.15	kJ/mol	Joback Calculated Property
logPoct/wat	3.284		Crippen Calculated Property
McVol	177.110	ml/mol	McGowan Calculated Property
Inp	[1540.00; 1599.00]
Inp	1568.00		NIST
Inp	1558.00		NIST
Inp	1571.40		NIST
Inp	Outlier 1599.00		NIST
Inp	1548.00		NIST
Inp	1560.00		NIST
Inp	1540.00		NIST
Inp	1563.00		NIST
Inp	1563.00		NIST
Inp	1563.00		NIST
Inp	1571.40		NIST
Inp	1568.00		NIST
Ip	[2045.00; 2046.00]
Ip	2046.00		NIST
Ip	2046.00		NIST
Ip	2046.00		NIST
Ip	2046.00		NIST
Ip	2045.00		NIST
Ip	2045.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[233.91; 702.91]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.69050e+02
Coefficient B			1.85346e+00
Coefficient C			-1.53300e-03
Coefficient D			5.51500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	233.91	J/mol×K	273.00	Calculated Property
Cp,gas	319.21	J/mol×K	353.78	Calculated Property
Cp,gas	392.15	J/mol×K	434.56	Calculated Property
Cp,gas	454.46	J/mol×K	515.33	Calculated Property
Cp,gas	507.89	J/mol×K	596.11	Calculated Property
Cp,gas	554.19	J/mol×K	676.89	Calculated Property
Cp,gas	595.10	J/mol×K	757.67	Calculated Property
Cp,gas	632.35	J/mol×K	838.44	Calculated Property
Cp,gas	667.71	J/mol×K	919.22	Calculated Property
Cp,gas	702.91	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Norbourbonone.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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